2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(diphenylmethyl)acetamide

• ChemBase编号: 743040
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)c1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-24(2,3)17-27-15-14-25-23(29)20(27)16-21(28)26-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20,22H,14-17H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: YOLKHBOMSLNXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(diphenylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(diphenylmethyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-(diphenylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.520184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.67652
• LogD (pH = 7.4): 3.171748
• Log P: 3.3880644
• 摩尔折射率: 115.1085 cm^3
• 极化性: 45.239555 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7